己二酸双酯与己二醇双酯分子结构稳定性的探索  

Exploration on Molecular Structural Stability of Adicate Diester and Hexanediol Diester

作　　者：唐红金 龙军 刘辉 Tang Hongjin;Long Jun;Liu Hui(Sinopec Research Institute of Petroleum Processing,Co.,Ltd.,Beijing 100083,China)

机构地区：[1]中石化石油化工科学研究院有限公司,北京100083

出　　处：《合成润滑材料》2023年第4期46-51,共6页Synthetic Lubricants

摘　　要：己二酸双酯及己二醇双酯具有相似的分子结构,己二酸双酯经常用作低黏度航空润滑油基础油,而己二醇双酯却并没有在航空润滑油中得到应用,其原因未见报道。采用了计算化学分子模拟技术对己二酸双酯及己二醇双酯分子结构的稳定性进行了探索。通过计算己二酸双酯分子和己二醇双酯分子中不同断裂位点C-H键的键解离能,从分子层面对己二酸双酯分子和己二醇双酯分子结构的特点和稳定性进行了研究。分子模拟计算表明,己二酸双酯分子和己二醇双酯分子中C-H键的键解离能基本相当,即两者具有相当的高温稳定性和结构稳定性,己二酸双酯之所以被用作航空润滑油是市场的选择。此外,分子计算表明,己二酸双酯及己二醇双酯分子中的酰基α位仲碳C-H键的键解离能<α位羟基仲碳C-H键<正常仲碳C-H键,此计算结果与传统认识有所不同。Adicate diester and hexanediol diester have similar molecular structures,adicate diester is often used as the base Stock for low-viscosity aviation lubricants,but hexanediol diester has not been used in aviation lubricants,and the reasons have not been reported.The molecular structure stability of adicate diester and hexanediol diester was explored by computational chemistry molecular simulation techniques.The characteristics and stability of the molecular structure of adicate diester molecule and hexanediol diester molecule were studied from the molecular level by calculating the bond dissociation energy of C-H bonds at different breaking sites in adicate diester molecule and hexanediol diester molecule.Molecular simulation calculations show that the bond dissociation energy of C-H bonds in adicate diester molecule and hexanediol diester molecule is basically comparable,in other words,the two have considerable high temperature stability and structural stability,and the reason why adicate diester is used as aviation lubricant is the market choice.In addition,molecular calculations show that the bond dissociation energy of acyl α secondary carbon C-H bonds in adicate diester and hexanediol diester molecules<α hydroxyl secondary carbon C-H bonds<normal secondary carbon C-H bonds,this calculation result is different from the traditional understanding.

关 键 词：计算化学 分子模拟技术 键解离能 分子自由基 

分 类 号：TE666[石油与天然气工程—油气加工工程]